2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine

C25H28FN3 — CID 90804152

IUPAC2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(N)c1ccccc1
InChIInChI=1S/C25H28FN3/c1-25-15-18(16-27)24(29-22-11-9-21(26)10-12-22)14-20(25)8-7-19(25)13-23(28)17-5-3-2-4-6-17/h2-6,9-12,14,16,18-19,23,27H,7-8,13,15,28H2,1H3/b27-16+,29-24+
InChIKeyHSPZKVPEVBDLKQ-XAJYFNNGSA-N
MW389.52 g/mol
LogP6.00
Rot. Bonds5

About 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine

2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine (PubChem CID 90804152) has the molecular formula C25H28FN3 and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
PubChem CID90804152
Molecular FormulaC25H28FN3
Molecular Weight389.52 g/mol
Exact Mass389.23
IUPAC Name2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(N)c1ccccc1
InChIInChI=1S/C25H28FN3/c1-25-15-18(16-27)24(29-22-11-9-21(26)10-12-22)14-20(25)8-7-19(25)13-23(28)17-5-3-2-4-6-17/h2-6,9-12,14,16,18-19,23,27H,7-8,13,15,28H2,1H3/b27-16+,29-24+
InChIKeyHSPZKVPEVBDLKQ-XAJYFNNGSA-N
XLogP6.00
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The IUPAC name of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine (CID 90804152) is 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The canonical SMILES for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(N)c1ccccc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The InChIKey is HSPZKVPEVBDLKQ-XAJYFNNGSA-N. The full InChI is InChI=1S/C25H28FN3/c1-25-15-18(16-27)24(29-22-11-9-21(26)10-12-22)14-20(25)8-7-19(25)13-23(28)17-5-3-2-4-6-17/h2-6,9-12,14,16,18-19,23,27H,7-8,13,15,28H2,1H3/b27-16+,29-24+.
What are the key properties of 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine has a molecular weight of 389.52 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine is sourced from PubChem (CID 90804152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).